CID 2795595

1-(4-nitrophenyl)-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C10H6F3N3O2
SMILES
C1=CC(=CC=C1N2C(=CC=N2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-6-14-15(9)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKey
WQWWBEDKNRJDTQ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

257.0412 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04848 147.6
[M+Na]+ 280.03042 156.7
[M-H]- 256.03392 148.8
[M+NH4]+ 275.07502 162.7
[M+K]+ 296.00436 149.1
[M+H-H2O]+ 240.03846 141.9
[M+HCOO]- 302.03940 167.9
[M+CH3COO]- 316.05505 186.8
[M+Na-2H]- 278.01587 155.1
[M]+ 257.04065 142.6
[M]- 257.04175 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe